N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide

C23H22N4O5 — CID 30717422

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide
SMILESO=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N4O5/c28-22(23(29)25-18-7-3-8-19(13-18)27(30)31)24-14-20(21-9-4-12-32-21)26-11-10-16-5-1-2-6-17(16)15-26/h1-9,12-13,20H,10-11,14-15H2,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyYDCIONDKHZMYOQ-FQEVSTJZSA-N
MW434.45 g/mol
LogP3.04
Rot. Bonds6

About N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide (PubChem CID 30717422) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide
PubChem CID30717422
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide
SMILESO=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N4O5/c28-22(23(29)25-18-7-3-8-19(13-18)27(30)31)24-14-20(21-9-4-12-32-21)26-11-10-16-5-1-2-6-17(16)15-26/h1-9,12-13,20H,10-11,14-15H2,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyYDCIONDKHZMYOQ-FQEVSTJZSA-N
XLogP3.04
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
CID 7525831
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
CID 7525833
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 18577923
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 42545902
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methoxyphenyl)oxamide
CID 18577645
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(3-nitrophenyl)oxamide
CID 41398381
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide
CID 7525557
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 42545871
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 18577664
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
CID 7525893
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(4-methoxyphenyl)oxamide
CID 7525825
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 18577632

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide (CID 30717422) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide is O=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide?
The InChIKey is YDCIONDKHZMYOQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N4O5/c28-22(23(29)25-18-7-3-8-19(13-18)27(30)31)24-14-20(21-9-4-12-32-21)26-11-10-16-5-1-2-6-17(16)15-26/h1-9,12-13,20H,10-11,14-15H2,(H,24,28)(H,25,29)/t20-/m0/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide has a molecular weight of 434.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide is sourced from PubChem (CID 30717422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).